REMARK Name = LIG001695 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.839 4.296 0.153 0.00 0.00 +0.152 C ATOM 2 N LIG 1 -2.490 3.036 0.477 0.00 0.00 -0.308 N ATOM 3 C LIG 1 -1.870 1.804 0.130 0.00 0.00 +0.054 A ATOM 4 C LIG 1 -2.508 0.595 0.444 0.00 0.00 +0.025 A ATOM 5 C LIG 1 -1.840 -0.615 0.155 0.00 0.00 +0.035 A ATOM 6 C LIG 1 -0.577 -0.659 -0.453 0.00 0.00 +0.033 A ATOM 7 C LIG 1 0.006 0.553 -0.808 0.00 0.00 +0.025 A ATOM 8 C LIG 1 -3.851 0.588 1.082 0.00 0.00 +0.085 A ATOM 9 N LIG 1 -4.440 -0.697 1.273 0.00 0.00 -0.332 N ATOM 10 H LIG 1 -4.587 -0.742 2.289 0.00 0.00 +0.147 HD ATOM 11 C LIG 1 -5.833 -1.020 0.741 0.00 0.00 +0.146 C ATOM 12 C LIG 1 -6.855 0.195 0.968 0.00 0.00 +0.300 C ATOM 13 C LIG 1 -6.775 1.655 1.551 0.00 0.00 +0.306 C ATOM 14 O LIG 1 -5.526 1.893 2.259 0.00 0.00 -0.479 OA ATOM 15 F LIG 1 -6.145 0.800 -0.100 0.00 0.00 -0.200 F ATOM 16 F LIG 1 -6.604 -0.132 2.346 0.00 0.00 -0.200 F ATOM 17 C LIG 1 -4.371 1.778 1.486 0.00 0.00 +0.207 A ATOM 18 C LIG 1 -0.622 1.767 -0.511 0.00 0.00 +0.028 A ATOM 19 C LIG 1 -3.690 3.080 1.170 0.00 0.00 +0.295 A ATOM 20 O LIG 1 -4.229 4.135 1.514 0.00 0.00 -0.264 OA ENDROOT BRANCH 11 21 ATOM 21 C LIG 1 -5.882 -1.604 -0.662 0.00 0.00 +0.015 C ATOM 22 C LIG 1 -4.875 -2.636 -1.113 0.00 0.00 +0.006 C ATOM 23 C LIG 1 -4.911 -1.284 -1.772 0.00 0.00 +0.006 C ENDBRANCH 11 21 BRANCH 6 24 ATOM 24 N LIG 1 -0.008 -1.910 -0.757 0.00 0.00 -0.298 N ATOM 25 H LIG 1 -0.523 -2.685 -0.349 0.00 0.00 +0.154 HD BRANCH 24 26 ATOM 26 C LIG 1 1.352 -2.271 -0.943 0.00 0.00 +0.147 A ATOM 27 C LIG 1 1.652 -3.544 -1.403 0.00 0.00 +0.099 A ATOM 28 CL LIG 1 0.460 -4.745 -1.713 0.00 0.00 -0.078 Cl ATOM 29 C LIG 1 2.982 -3.818 -1.593 0.00 0.00 +0.137 A ATOM 30 N LIG 1 3.968 -2.930 -1.356 0.00 0.00 -0.221 NA ATOM 31 C LIG 1 3.617 -1.714 -0.910 0.00 0.00 +0.220 A ATOM 32 N LIG 1 2.333 -1.372 -0.707 0.00 0.00 -0.198 NA BRANCH 31 33 ATOM 33 N LIG 1 4.628 -0.789 -0.609 0.00 0.00 -0.299 N ATOM 34 C LIG 1 5.846 -0.977 -1.405 0.00 0.00 +0.119 C ATOM 35 C LIG 1 6.984 -0.124 -0.840 0.00 0.00 +0.101 C ATOM 36 C LIG 1 6.497 1.312 -0.755 0.00 0.00 +0.257 C ATOM 37 F LIG 1 7.478 2.124 -0.288 0.00 0.00 -0.205 F ATOM 38 F LIG 1 6.244 1.755 -2.023 0.00 0.00 -0.205 F ATOM 39 C LIG 1 5.243 1.490 0.069 0.00 0.00 +0.095 C ATOM 40 C LIG 1 4.143 0.589 -0.471 0.00 0.00 +0.114 C BRANCH 35 41 ATOM 41 C LIG 1 7.466 -0.697 0.496 0.00 0.00 +0.166 C BRANCH 41 42 ATOM 42 O LIG 1 8.546 0.046 1.044 0.00 0.00 -0.394 OA ATOM 43 H LIG 1 9.227 0.163 0.360 0.00 0.00 +0.209 HD ENDBRANCH 41 42 ENDBRANCH 35 41 ENDBRANCH 31 33 ENDBRANCH 24 26 ENDBRANCH 6 24 TORSDOF 6